GENERAL INFO

Title: 000050956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Br 1 Cl 2 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1966.66470466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3360 -1.5364 -2.3800 9.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5565 -187.2161 -195.4529 25.5269 10.4574 3.2903

JOB |

Energies

Energy Value Units
SCF Done: -1966.66468113 Eh
Zero-point correction 0.368775 Eh
Thermal correction to Energy 0.396521 Eh
Thermal correction to Enthalpy 0.397465 Eh
Thermal correction to Gibbs Free Energy 0.303238 Eh
Sum of electronic and zero-point Energies -1966.295906 Eh
Sum of electronic and thermal Energies -1966.268160 Eh
Sum of electronic and thermal Enthalpies -1966.267216 Eh
Sum of electronic and thermal Free Energies -1966.361443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8190 -3.3848 -2.4408 9.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4837 -181.5319 -195.1950 18.8042 10.8587 3.9880

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